N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 693641
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C23H31N3O3/c1-24(23(28)18-26-14-6-5-11-22(26)27)16-19-8-7-13-25(17-19)15-12-20-9-3-4-10-21(20)29-2/h3-6,9-11,14,19H,7-8,12-13,15-18H2,1-2H3
• InChIKey: SJRRRLQNIAZJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.325748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4276197
• LogD (pH = 7.4): 0.19170201
• Log P: 1.7433574
• Molar Refractivity: 116.6433 cm^3
• Polarizability: 44.23721 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -3.56
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 8